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Compile Data Set for Download or QSAR

Found 285 hits with Last Name = 'ueda' and Initial = 's'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50127171
PNG
(CHEMBL299578 | N-{3-[(4-Amino-benzenesulfonyl)-iso...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)c1ccc2ccccc2c1)NS(C)(=O)=O)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C34H42N4O7S3/c1-24(2)21-38(48(44,45)30-17-14-28(35)15-18-30)22-33(39)31(19-25-9-5-4-6-10-25)36-34(40)32(37-47(3,42)43)23-46(41)29-16-13-26-11-7-8-12-27(26)20-29/h4-18,20,24,31-33,37,39H,19,21-23,35H2,1-3H3,(H,36,40)/t31-,32+,33+,46?/m0/s1
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0.100n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against HIV-1 protease


J Med Chem 46: 1764-8 (2003)


Article DOI: 10.1021/jm020537i
BindingDB Entry DOI: 10.7270/Q2805218
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM810
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)c1ccc2ccccc2c1)NS(C)(=O)=O
Show InChI InChI=1/C38H52N4O6S2/c1-38(2,3)40-37(45)34-22-29-16-10-11-17-30(29)23-42(34)24-35(43)32(20-26-12-6-5-7-13-26)39-36(44)33(41-50(4,47)48)25-49(46)31-19-18-27-14-8-9-15-28(27)21-31/h5-9,12-15,18-19,21,29-30,32-35,41,43H,10-11,16-17,20,22-25H2,1-4H3,(H,39,44)(H,40,45)/t29-,30+,32-,33+,34-,35+,49?/s2
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0.120n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against HIV-1 protease


J Med Chem 46: 1764-8 (2003)


Article DOI: 10.1021/jm020537i
BindingDB Entry DOI: 10.7270/Q2805218
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM519
PNG
((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
Show InChI InChI=1/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/s2
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0.190n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against HIV-1 protease


J Med Chem 46: 1764-8 (2003)


Article DOI: 10.1021/jm020537i
BindingDB Entry DOI: 10.7270/Q2805218
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Substance-P receptor


(Homo sapiens (Human))
BDBM50262566
PNG
((2S,3S)-3-[(1R)-6-Methoxy-1-methyl-1-trifluorometh...)
Show SMILES COc1cc2CCO[C@](C)(c2cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(F)(F)F
Show InChI InChI=1/C24H29F3N2O2/c1-23(24(25,26)27)19-13-18(21(30-2)14-17(19)10-12-31-23)15-29-20-9-6-11-28-22(20)16-7-4-3-5-8-16/h3-5,7-8,13-14,20,22,28-29H,6,9-12,15H2,1-2H3/t20-,22-,23+/s2
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0.200n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from NK1 receptor in human IM9 cells


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM517
PNG
((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/s2
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0.280n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against HIV-1 protease


J Med Chem 46: 1764-8 (2003)


Article DOI: 10.1021/jm020537i
BindingDB Entry DOI: 10.7270/Q2805218
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50127172
PNG
(4-Amino-N-[3-benzyl-2-hydroxy-6-methanesulfonylami...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)C=C[C@@H](CS(=O)c1ccc2ccccc2c1)NS(C)(=O)=O)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C35H43N3O6S3/c1-26(2)23-38(47(43,44)34-19-15-31(36)16-20-34)24-35(39)30(21-27-9-5-4-6-10-27)13-17-32(37-46(3,41)42)25-45(40)33-18-14-28-11-7-8-12-29(28)22-33/h4-20,22,26,30,32,35,37,39H,21,23-25,36H2,1-3H3/b17-13+/t30-,32-,35+,45?/m0/s1
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0.380n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against HIV-1 protease


J Med Chem 46: 1764-8 (2003)


Article DOI: 10.1021/jm020537i
BindingDB Entry DOI: 10.7270/Q2805218
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50067935
PNG
((2-Methoxy-5-trifluoromethoxy-benzyl)-((2S,3S)-2-p...)
Show SMILES COc1ccc(OC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
Show InChI InChI=1/C20H23F3N2O2/c1-26-18-10-9-16(27-20(21,22)23)12-15(18)13-25-17-8-5-11-24-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,24-25H,5,8,11,13H2,1H3/t17-,19-/s2
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20n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Binding affinity to human CYP2D6 using bufuralol as substrate


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50262395
PNG
(CHEMBL478620 | R/S-(2S,3S)-N-((6-methoxy-3-(triflu...)
Show SMILES COc1cc2CCC(c2cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(F)(F)F
Show InChI InChI=1/C23H27F3N2O/c1-29-21-13-16-9-10-19(23(24,25)26)18(16)12-17(21)14-28-20-8-5-11-27-22(20)15-6-3-2-4-7-15/h2-4,6-7,12-13,19-20,22,27-28H,5,8-11,14H2,1H3/t19?,20-,22-/s2
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20n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Binding affinity to human CYP2D6 using bufuralol as substrate


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50262280
PNG
(CHEMBL513351 | R/S-(2S,3S)-N-(2-methoxy-5-(1,1,1-t...)
Show SMILES COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(C)C(F)(F)F
Show InChI InChI=1/C22H27F3N2O/c1-15(22(23,24)25)17-10-11-20(28-2)18(13-17)14-27-19-9-6-12-26-21(19)16-7-4-3-5-8-16/h3-5,7-8,10-11,13,15,19,21,26-27H,6,9,12,14H2,1-2H3/t15?,19-,21-/s2
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70n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Binding affinity to human CYP2D6 using bufuralol as substrate


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50262510
PNG
(CHEMBL477365 | R/S-(2S,3S)-3-[((6-Methoxy-1-methyl...)
Show SMILES COc1cc2CCCC(C)(c2cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(F)(F)F
Show InChI InChI=1/C25H31F3N2O/c1-24(25(26,27)28)12-6-10-18-15-22(31-2)19(14-20(18)24)16-30-21-11-7-13-29-23(21)17-8-4-3-5-9-17/h3-5,8-9,14-15,21,23,29-30H,6-7,10-13,16H2,1-2H3/t21-,23-,24?/s2
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120n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Binding affinity to human CYP2D6 using bufuralol as substrate


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50262567
PNG
(((2S,3S)-2-Benzhydryl-1-aza-bicyclo[2.2.2]oct-3-yl...)
Show SMILES COc1ccc(cc1CN[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1)C(C)C
Show InChI InChI=1/C31H38N2O/c1-22(2)26-14-15-28(34-3)27(20-26)21-32-30-25-16-18-33(19-17-25)31(30)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,20,22,25,29-32H,16-19,21H2,1-3H3/t30-,31-/s2
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420n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Binding affinity to human CYP2D6 using bufuralol as substrate


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50262279
PNG
((2S,3S)-N-((6-methoxy-3-methyl-3-(trifluoromethyl)...)
Show SMILES COc1cc2COC(C)(c2cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(F)(F)F
Show InChI InChI=1/C23H27F3N2O2/c1-22(23(24,25)26)18-11-16(20(29-2)12-17(18)14-30-22)13-28-19-9-6-10-27-21(19)15-7-4-3-5-8-15/h3-5,7-8,11-12,19,21,27-28H,6,9-10,13-14H2,1-2H3/t19-,21-,22?/s2
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660n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Binding affinity to human CYP2D6 using bufuralol as substrate


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50224198
PNG
((2S,3S)-N-(2-methoxy-5-(1,1,1-trifluoro-2-methylpr...)
Show SMILES COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(C)(C)C(F)(F)F
Show InChI InChI=1/C23H29F3N2O/c1-22(2,23(24,25)26)18-11-12-20(29-3)17(14-18)15-28-19-10-7-13-27-21(19)16-8-5-4-6-9-16/h4-6,8-9,11-12,14,19,21,27-28H,7,10,13,15H2,1-3H3/t19-,21-/s2
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840n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Binding affinity to human CYP2D6 using bufuralol as substrate


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50262337
PNG
((2S,3S)-N-(5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2...)
Show SMILES COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(C(F)(F)F)C(F)(F)F
Show InChI InChI=1/C22H24F6N2O/c1-31-18-10-9-15(20(21(23,24)25)22(26,27)28)12-16(18)13-30-17-8-5-11-29-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19-20,29-30H,5,8,11,13H2,1H3/t17-,19-/s2
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2.10E+3n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Binding affinity to human CYP2D6 using bufuralol as substrate


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Solute carrier family 22 member 6


(Rattus norvegicus)
BDBM50420231
PNG
(CHEMBL2074600)
Show SMILES OS(=O)(=O)Oc1ccc(cc1)C1(OC(=O)c2c1c(Br)ccc2Br)c1ccc(OS(O)(=O)=O)cc1
Show InChI InChI=1S/C20H12Br2O10S2/c21-15-9-10-16(22)18-17(15)19(23)30-20(18,11-1-5-13(6-2-11)31-33(24,25)26)12-3-7-14(8-4-12)32-34(27,28)29/h1-10H,(H,24,25,26)(H,27,28,29)
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2.74E+3n/an/an/an/an/an/an/an/a



University of Tokyo

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of PAH uptake in Oat1-expressing LLC-PK1 cells


J Pharmacol Exp Ther 300: 746-53 (2002)


Article DOI: 10.1124/jpet.300.3.746
BindingDB Entry DOI: 10.7270/Q2FQ9XW4
More data for this
Ligand-Target Pair
Solute carrier family 22 member 8


(Rattus norvegicus)
BDBM50420231
PNG
(CHEMBL2074600)
Show SMILES OS(=O)(=O)Oc1ccc(cc1)C1(OC(=O)c2c1c(Br)ccc2Br)c1ccc(OS(O)(=O)=O)cc1
Show InChI InChI=1S/C20H12Br2O10S2/c21-15-9-10-16(22)18-17(15)19(23)30-20(18,11-1-5-13(6-2-11)31-33(24,25)26)12-3-7-14(8-4-12)32-34(27,28)29/h1-10H,(H,24,25,26)(H,27,28,29)
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3.09E+3n/an/an/an/an/an/an/an/a



University of Tokyo

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Pravastatin uptake in Oat3-expressing LLC-PK1 cells


J Pharmacol Exp Ther 300: 746-53 (2002)


Article DOI: 10.1124/jpet.300.3.746
BindingDB Entry DOI: 10.7270/Q2FQ9XW4
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50262281
PNG
((2S,3S)-3-[2-Methoxy-5-(2,2,2-trifluoroethyl)benzy...)
Show SMILES COc1ccc(CC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
Show InChI InChI=1/C21H25F3N2O/c1-27-19-10-9-15(13-21(22,23)24)12-17(19)14-26-18-8-5-11-25-20(18)16-6-3-2-4-7-16/h2-4,6-7,9-10,12,18,20,25-26H,5,8,11,13-14H2,1H3/t18-,20-/s2
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4.25E+3n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Binding affinity to human CYP2D6 using bufuralol as substrate


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Solute carrier family 22 member 8


(Rattus norvegicus)
BDBM50022787
PNG
((+)-3,3-Dimethyl-7-oxo-6-phenylacetylamino-4-thia-...)
Show SMILES CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(O)=O
Show InChI InChI=1/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/s2
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5.28E+4n/an/an/an/an/an/an/an/a



University of Tokyo

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Pravastatin uptake in Oat3-expressing LLC-PK1 cells


J Pharmacol Exp Ther 300: 746-53 (2002)


Article DOI: 10.1124/jpet.300.3.746
BindingDB Entry DOI: 10.7270/Q2FQ9XW4
More data for this
Ligand-Target Pair
Solute carrier family 22 member 6


(Rattus norvegicus)
BDBM50022787
PNG
((+)-3,3-Dimethyl-7-oxo-6-phenylacetylamino-4-thia-...)
Show SMILES CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(O)=O
Show InChI InChI=1/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/s2
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4.18E+5n/an/an/an/an/an/an/an/a



University of Tokyo

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of PAH uptake in Oat1-expressing LLC-PK1 cells


J Pharmacol Exp Ther 300: 746-53 (2002)


Article DOI: 10.1124/jpet.300.3.746
BindingDB Entry DOI: 10.7270/Q2FQ9XW4
More data for this
Ligand-Target Pair
Solute carrier family 22 member 6


(Rattus norvegicus)
BDBM20688
PNG
((3R,5R)-7-[(1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-...)
Show SMILES CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(O)=O)[C@@H]12
Show InChI InChI=1/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/s2
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1.15E+6n/an/an/an/an/an/an/an/a



University of Tokyo

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of PAH uptake in Oat1-expressing LLC-PK1 cells


J Pharmacol Exp Ther 300: 746-53 (2002)


Article DOI: 10.1124/jpet.300.3.746
BindingDB Entry DOI: 10.7270/Q2FQ9XW4
More data for this
Ligand-Target Pair
Solute carrier family 22 member 8


(Rattus norvegicus)
BDBM50270006
PNG
(2-(4-aminobenzamido)acetate | AMINOHIPPURATE)
Show SMILES Nc1ccc(cc1)C(=O)NCC([O-])=O
Show InChI InChI=1S/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13)/p-1
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1.35E+6n/an/an/an/an/an/an/an/a



University of Tokyo

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Pravastatin uptake in Oat3-expressing LLC-PK1 cells


J Pharmacol Exp Ther 300: 746-53 (2002)


Article DOI: 10.1124/jpet.300.3.746
BindingDB Entry DOI: 10.7270/Q2FQ9XW4
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50262279
PNG
((2S,3S)-N-((6-methoxy-3-methyl-3-(trifluoromethyl)...)
Show SMILES COc1cc2COC(C)(c2cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(F)(F)F
Show InChI InChI=1/C23H27F3N2O2/c1-22(23(24,25)26)18-11-16(20(29-2)12-17(18)14-30-22)13-28-19-9-6-10-27-21(19)15-7-4-3-5-8-15/h3-5,7-8,11-12,19,21,27-28H,6,9-10,13-14H2,1-2H3/t19-,21-,22?/s2
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n/an/a 0.160n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from NK1 receptor in human IM9 cells


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50224198
PNG
((2S,3S)-N-(2-methoxy-5-(1,1,1-trifluoro-2-methylpr...)
Show SMILES COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(C)(C)C(F)(F)F
Show InChI InChI=1/C23H29F3N2O/c1-22(2,23(24,25)26)18-11-12-20(29-3)17(14-18)15-28-19-10-7-13-27-21(19)16-8-5-4-6-9-16/h4-6,8-9,11-12,14,19,21,27-28H,7,10,13,15H2,1-3H3/t19-,21-/s2
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n/an/a 0.200n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from NK1 receptor in human IM9 cells


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50262510
PNG
(CHEMBL477365 | R/S-(2S,3S)-3-[((6-Methoxy-1-methyl...)
Show SMILES COc1cc2CCCC(C)(c2cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(F)(F)F
Show InChI InChI=1/C25H31F3N2O/c1-24(25(26,27)28)12-6-10-18-15-22(31-2)19(14-20(18)24)16-30-21-11-7-13-29-23(21)17-8-4-3-5-9-17/h3-5,8-9,14-15,21,23,29-30H,6-7,10-13,16H2,1-2H3/t21-,23-,24?/s2
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n/an/a 0.210n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from NK1 receptor in human IM9 cells


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50262510
PNG
(CHEMBL477365 | R/S-(2S,3S)-3-[((6-Methoxy-1-methyl...)
Show SMILES COc1cc2CCCC(C)(c2cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(F)(F)F
Show InChI InChI=1/C25H31F3N2O/c1-24(25(26,27)28)12-6-10-18-15-22(31-2)19(14-20(18)24)16-30-21-11-7-13-29-23(21)17-8-4-3-5-9-17/h3-5,8-9,14-15,21,23,29-30H,6-7,10-13,16H2,1-2H3/t21-,23-,24?/s2
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n/an/a 0.340n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from NK1 receptor in human IM9 cells


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50261732
PNG
((2S,3S)-N-(((S)-6-methoxy-1-methyl-1-(trifluoromet...)
Show SMILES COc1cc2CCO[C@@](C)(c2cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(F)(F)F
Show InChI InChI=1/C24H29F3N2O2/c1-23(24(25,26)27)19-13-18(21(30-2)14-17(19)10-12-31-23)15-29-20-9-6-11-28-22(20)16-7-4-3-5-8-16/h3-5,7-8,13-14,20,22,28-29H,6,9-12,15H2,1-2H3/t20-,22-,23-/s2
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n/an/a 0.340n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from NK1 receptor in human IM9 cells


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50067935
PNG
((2-Methoxy-5-trifluoromethoxy-benzyl)-((2S,3S)-2-p...)
Show SMILES COc1ccc(OC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
Show InChI InChI=1/C20H23F3N2O2/c1-26-18-10-9-16(27-20(21,22)23)12-15(18)13-25-17-8-5-11-24-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,24-25H,5,8,11,13H2,1H3/t17-,19-/s2
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n/an/a 0.400n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from NK1 receptor in human IM9 cells


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50262280
PNG
(CHEMBL513351 | R/S-(2S,3S)-N-(2-methoxy-5-(1,1,1-t...)
Show SMILES COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(C)C(F)(F)F
Show InChI InChI=1/C22H27F3N2O/c1-15(22(23,24)25)17-10-11-20(28-2)18(13-17)14-27-19-9-6-12-26-21(19)16-7-4-3-5-8-16/h3-5,7-8,10-11,13,15,19,21,26-27H,6,9,12,14H2,1-2H3/t15?,19-,21-/s2
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n/an/a 0.400n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from NK1 receptor in human IM9 cells


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50262395
PNG
(CHEMBL478620 | R/S-(2S,3S)-N-((6-methoxy-3-(triflu...)
Show SMILES COc1cc2CCC(c2cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(F)(F)F
Show InChI InChI=1/C23H27F3N2O/c1-29-21-13-16-9-10-19(23(24,25)26)18(16)12-17(21)14-28-20-8-5-11-27-22(20)15-6-3-2-4-7-15/h2-4,6-7,12-13,19-20,22,27-28H,5,8-11,14H2,1H3/t19?,20-,22-/s2
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n/an/a 0.400n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from NK1 receptor in human IM9 cells


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50262453
PNG
(CHEMBL479049 | R/S-(2S,3S)-N-((3-methoxy-8-(triflu...)
Show SMILES COc1cc2CCCC(c2cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(F)(F)F
Show InChI InChI=1/C24H29F3N2O/c1-30-22-14-17-9-5-10-20(24(25,26)27)19(17)13-18(22)15-29-21-11-6-12-28-23(21)16-7-3-2-4-8-16/h2-4,7-8,13-14,20-21,23,28-29H,5-6,9-12,15H2,1H3/t20?,21-,23-/s2
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n/an/a 0.5n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from NK1 receptor in human IM9 cells


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50262336
PNG
(CHEMBL468163 | R/S-(2S,3S)-N-(2-methoxy-5-(1,2,2,2...)
Show SMILES COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(F)C(F)(F)F
Show InChI InChI=1/C21H24F4N2O/c1-28-18-10-9-15(20(22)21(23,24)25)12-16(18)13-27-17-8-5-11-26-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19-20,26-27H,5,8,11,13H2,1H3/t17-,19-,20?/s2
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n/an/a 0.700n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from NK1 receptor in human IM9 cells


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50262281
PNG
((2S,3S)-3-[2-Methoxy-5-(2,2,2-trifluoroethyl)benzy...)
Show SMILES COc1ccc(CC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
Show InChI InChI=1/C21H25F3N2O/c1-27-19-10-9-15(13-21(22,23)24)12-17(19)14-26-18-8-5-11-25-20(18)16-6-3-2-4-7-16/h2-4,6-7,9-10,12,18,20,25-26H,5,8,11,13-14H2,1H3/t18-,20-/s2
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n/an/a 0.900n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from NK1 receptor in human IM9 cells


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50262395
PNG
(CHEMBL478620 | R/S-(2S,3S)-N-((6-methoxy-3-(triflu...)
Show SMILES COc1cc2CCC(c2cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(F)(F)F
Show InChI InChI=1/C23H27F3N2O/c1-29-21-13-16-9-10-19(23(24,25)26)18(16)12-17(21)14-28-20-8-5-11-27-22(20)15-6-3-2-4-7-15/h2-4,6-7,12-13,19-20,22,27-28H,5,8-11,14H2,1H3/t19?,20-,22-/s2
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n/an/a 0.900n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from NK1 receptor in human IM9 cells


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50262394
PNG
(CHEMBL515935 | R/S-(2S,3S)-N-(2-methoxy-5-(1,1,1-t...)
Show SMILES COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)C(C)(OC)C(F)(F)F
Show InChI InChI=1/C23H29F3N2O2/c1-22(30-3,23(24,25)26)18-11-12-20(29-2)17(14-18)15-28-19-10-7-13-27-21(19)16-8-5-4-6-9-16/h4-6,8-9,11-12,14,19,21,27-28H,7,10,13,15H2,1-3H3/t19-,21-,22?/s2
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n/an/a 0.900n/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from NK1 receptor in human IM9 cells


Bioorg Med Chem 16: 7193-205 (2008)


Article DOI: 10.1016/j.bmc.2008.06.047
BindingDB Entry DOI: 10.7270/Q2RV0NHN
More data for this
Ligand-Target Pair
Nitric Oxide Synthase, inducible


(Mus musculus (mouse))
BDBM50138191
PNG
((1S,5S,6R,7R)-7-Chloro-5-methyl-2-aza-bicyclo[4.1....)
Show SMILES C[C@H]1CC(N)=N[C@@H]2[C@H](Cl)[C@H]12
Show InChI InChI=1S/C7H11ClN2/c1-3-2-4(9)10-7-5(3)6(7)8/h3,5-7H,2H2,1H3,(H2,9,10)/t3-,5-,6+,7-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of inducible nitric oxide synthase (iNOS) in mice


Bioorg Med Chem Lett 14: 313-6 (2003)


Article DOI: 10.1016/j.bmcl.2003.11.010
BindingDB Entry DOI: 10.7270/Q2XP74C4
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50202356
PNG
(CHEMBL218806 | cyclo(-D-Tyr-D-MeArg-L-Arg-L-Nal-Gl...)
Show SMILES CN1[C@H](CCCN=C(N)N)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCN=C(N)N)C1=O
Show InChI InChI=1/C37H49N11O6/c1-48-30(9-5-17-43-37(40)41)34(53)47-28(19-22-11-14-26(49)15-12-22)32(51)44-21-31(50)45-29(20-23-10-13-24-6-2-3-7-25(24)18-23)33(52)46-27(35(48)54)8-4-16-42-36(38)39/h2-3,6-7,10-15,18,27-30,49H,4-5,8-9,16-17,19-21H2,1H3,(H,44,51)(H,45,50)(H,46,52)(H,47,53)(H4,38,39,42)(H4,40,41,43)/t27-,28+,29-,30+/s2
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n/an/a 3n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [125I]SDF1 binding to CXCR4 transfected in CHO cells


J Med Chem 50: 192-8 (2007)


Article DOI: 10.1021/jm0607350
BindingDB Entry DOI: 10.7270/Q25M65D3
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50159214
PNG
((2R)-2-{[(3R,6S,9R,12S,17R,20S,23R,26S,29R,34aS)-1...)
Show SMILES COc1ccc(C[C@H]2NC(=O)[C@@H]3CCCN3C(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CSSC[C@@H](NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC2=O)C(=O)N[C@H](CCCNC(N)=N)C(O)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](N)CCCN=C(N)N)cc1
Show InChI InChI=1S/C81H137N33O18S2/c1-44(102-64(118)51(17-8-34-97-77(87)88)103-63(117)49(84)14-7-33-96-76(85)86)62(116)112-59-42-133-134-43-60(71(125)109-56(75(129)130)21-12-37-100-80(93)94)113-68(122)54(20-11-38-101-81(95)131)105-66(120)53(19-10-36-99-79(91)92)107-70(124)58(41-46-25-29-48(132-2)30-26-46)111-73(127)61-22-13-39-114(61)74(128)55(16-4-6-32-83)108-67(121)50(15-3-5-31-82)104-65(119)52(18-9-35-98-78(89)90)106-69(123)57(110-72(59)126)40-45-23-27-47(115)28-24-45/h23-30,44,49-61,115H,3-22,31-43,82-84H2,1-2H3,(H,102,118)(H,103,117)(H,104,119)(H,105,120)(H,106,123)(H,107,124)(H,108,121)(H,109,125)(H,110,126)(H,111,127)(H,112,116)(H,113,122)(H,129,130)(H4,85,86,96)(H4,87,88,97)(H4,89,90,98)(H4,91,92,99)(H4,93,94,100)(H3,95,101,131)/t44-,49-,50+,51-,52-,53+,54-,55-,56-,57+,58-,59+,60-,61+/m1/s1
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n/an/a 3.90n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [125I]-SDF-1 binding to C-X-C chemokine receptor type 4 expressed in CHO cells


J Med Chem 48: 380-91 (2005)


Article DOI: 10.1021/jm049429h
BindingDB Entry DOI: 10.7270/Q27S7N98
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50202350
PNG
(CHEMBL219474 | cyclo(-D-Tyr-L-Arg-L-Arg-L-Nal-Gly-...)
Show SMILES NC(N)=NCCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O
Show InChI InChI=1/C36H47N11O6/c37-35(38)41-15-3-7-26-32(51)45-27(8-4-16-42-36(39)40)33(52)47-28(18-21-10-13-25(48)14-11-21)31(50)43-20-30(49)44-29(34(53)46-26)19-22-9-12-23-5-1-2-6-24(23)17-22/h1-2,5-6,9-14,17,26-29,48H,3-4,7-8,15-16,18-20H2,(H,43,50)(H,44,49)(H,45,51)(H,46,53)(H,47,52)(H4,37,38,41)(H4,39,40,42)/t26-,27-,28+,29-/s2
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n/an/a 4n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [125I]SDF1 binding to CXCR4 transfected in CHO cells


J Med Chem 50: 192-8 (2007)


Article DOI: 10.1021/jm0607350
BindingDB Entry DOI: 10.7270/Q25M65D3
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50166087
PNG
(CHEMBL436097 | N-{3-[(2R,5S,8S,14R)-5-(3-Guanidino...)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
Show InChI InChI=1S/C36H47N11O6/c37-35(38)41-15-3-7-26-32(51)45-27(8-4-16-42-36(39)40)33(52)47-28(19-22-9-12-23-5-1-2-6-24(23)17-22)31(50)43-20-30(49)44-29(34(53)46-26)18-21-10-13-25(48)14-11-21/h1-2,5-6,9-14,17,26-29,48H,3-4,7-8,15-16,18-20H2,(H,43,50)(H,44,49)(H,45,51)(H,46,53)(H,47,52)(H4,37,38,41)(H4,39,40,42)/t26-,27+,28+,29-/m1/s1
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n/an/a 4.30n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [125I]-SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells


J Med Chem 48: 3280-9 (2005)


Article DOI: 10.1021/jm050009h
BindingDB Entry DOI: 10.7270/Q24X5790
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50159213
PNG
(CHEMBL370001 | N-{3-[10-(3-Guanidino-propyl)-4-(4-...)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
Show InChI InChI=1S/C35H45N11O6/c36-33(37)40-15-3-7-25-29(48)42-26(8-4-16-41-34(38)39)30(49)44-27(19-21-9-12-22-5-1-2-6-23(22)17-21)32(51)46-35(52)45-28(31(50)43-25)18-20-10-13-24(47)14-11-20/h1-2,5-6,9-14,17,25-28,47H,3-4,7-8,15-16,18-19H2,(H,42,48)(H,43,50)(H,44,49)(H4,36,37,40)(H4,38,39,41)(H2,45,46,51,52)/t25-,26-,27-,28+/m0/s1
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n/an/a 4.5n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [125I]-SDF-1 binding to C-X-C chemokine receptor type 4 expressed in CHO cells


J Med Chem 48: 380-91 (2005)


Article DOI: 10.1021/jm049429h
BindingDB Entry DOI: 10.7270/Q27S7N98
More data for this
Ligand-Target Pair
Urotensin II receptor


(Homo sapiens (Human))
BDBM50249878
PNG
((R)-2-bromo-4,5-dimethoxy-N-(3-(1-methylpyrrolidin...)
Show SMILES COc1cc(Br)c(cc1OC)S(=O)(=O)Nc1ccc(c(O[C@@H]2CCN(C)C2)c1)C(F)(F)F
Show InChI InChI=1/C20H22BrF3N2O5S/c1-26-7-6-13(11-26)31-16-8-12(4-5-14(16)20(22,23)24)25-32(27,28)19-10-18(30-3)17(29-2)9-15(19)21/h4-5,8-10,13,25H,6-7,11H2,1-3H3/t13-/s2
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n/an/a 6n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125I]-U2 from human recombinant urotensin2 receptor expressed in human Chem-2 cells after 4 hrs by scintillation proximity assay


Bioorg Med Chem Lett 23: 2177-80 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.105
BindingDB Entry DOI: 10.7270/Q2XS5WSW
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50202346
PNG
(CHEMBL219339 | cyclo(-D-Tyr-D-Arg-L-Arg-L-Nal-Gly-...)
Show SMILES NC(N)=NCCC[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O
Show InChI InChI=1/C36H47N11O6/c37-35(38)41-15-3-7-26-32(51)45-27(8-4-16-42-36(39)40)33(52)47-28(18-21-10-13-25(48)14-11-21)31(50)43-20-30(49)44-29(34(53)46-26)19-22-9-12-23-5-1-2-6-24(23)17-22/h1-2,5-6,9-14,17,26-29,48H,3-4,7-8,15-16,18-20H2,(H,43,50)(H,44,49)(H,45,51)(H,46,53)(H,47,52)(H4,37,38,41)(H4,39,40,42)/t26-,27+,28+,29-/s2
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n/an/a 8n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [125I]SDF1 binding to CXCR4 transfected in CHO cells


J Med Chem 50: 192-8 (2007)


Article DOI: 10.1021/jm0607350
BindingDB Entry DOI: 10.7270/Q25M65D3
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50166106
PNG
(CHEMBL436283 | N-{3-[(2S,5S,8S,14R)-5-(3-Guanidino...)
Show SMILES NC(N)=NCCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
Show InChI InChI=1/C36H47N11O6/c37-35(38)41-15-3-7-26-32(51)45-27(8-4-16-42-36(39)40)33(52)47-28(19-22-9-12-23-5-1-2-6-24(23)17-22)31(50)43-20-30(49)44-29(34(53)46-26)18-21-10-13-25(48)14-11-21/h1-2,5-6,9-14,17,26-29,48H,3-4,7-8,15-16,18-20H2,(H,43,50)(H,44,49)(H,45,51)(H,46,53)(H,47,52)(H4,37,38,41)(H4,39,40,42)/t26-,27-,28-,29+/s2
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n/an/a 8.40n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [125I]-SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells


J Med Chem 48: 3280-9 (2005)


Article DOI: 10.1021/jm050009h
BindingDB Entry DOI: 10.7270/Q24X5790
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50161394
PNG
((4R,5R)-5-Ethyl-4-methyl-selenazolidin-(2Z)-yliden...)
Show SMILES CC[C@H]1[Se]C(N)=N[C@@H]1C
Show InChI InChI=1S/C6H12N2Se/c1-3-5-4(2)8-6(7)9-5/h4-5H,3H2,1-2H3,(H2,7,8)/t4-,5-/m1/s1
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n/an/a 9.30n/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibitory concentration against inducible nitric acid synthase


Bioorg Med Chem Lett 15: 1361-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.013
BindingDB Entry DOI: 10.7270/Q2G160B2
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50161393
PNG
((4R,5R)-4-Ethyl-5-methyl-selenazolidin-(2Z)-yliden...)
Show SMILES CC[C@H]1N=C(N)[Se][C@@H]1C
Show InChI InChI=1S/C6H12N2Se/c1-3-5-4(2)9-6(7)8-5/h4-5H,3H2,1-2H3,(H2,7,8)/t4-,5-/m1/s1
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n/an/a 9.40n/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibitory concentration against inducible nitric acid synthase


Bioorg Med Chem Lett 15: 1361-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.013
BindingDB Entry DOI: 10.7270/Q2G160B2
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50166096
PNG
(CHEMBL372874 | N-[(2S,5R,11S,14S,16aS)-14-(3-Guani...)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@@H](CN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O)N=C(N)N
Show InChI InChI=1S/C36H45N11O6/c37-35(38)41-13-3-6-26-32(51)46-27(16-21-7-10-22-4-1-2-5-23(22)14-21)31(50)42-18-30(49)44-28(15-20-8-11-25(48)12-9-20)34(53)47-19-24(43-36(39)40)17-29(47)33(52)45-26/h1-2,4-5,7-12,14,24,26-29,48H,3,6,13,15-19H2,(H,42,50)(H,44,49)(H,45,52)(H,46,51)(H4,37,38,41)(H4,39,40,43)/t24-,26-,27-,28+,29-/m0/s1
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n/an/a 9.90n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [125I]-SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells


J Med Chem 48: 3280-9 (2005)


Article DOI: 10.1021/jm050009h
BindingDB Entry DOI: 10.7270/Q24X5790
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50166079
PNG
(CHEMBL192183 | N-[(2R,5R,11S,14S,16aS)-14-(3-Guani...)
Show SMILES NC(=N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O)N=C(N)N
Show InChI InChI=1S/C36H45N11O6/c37-35(38)41-13-3-6-26-32(51)46-27(16-21-7-10-22-4-1-2-5-23(22)14-21)31(50)42-18-30(49)44-28(15-20-8-11-25(48)12-9-20)34(53)47-19-24(43-36(39)40)17-29(47)33(52)45-26/h1-2,4-5,7-12,14,24,26-29,48H,3,6,13,15-19H2,(H,42,50)(H,44,49)(H,45,52)(H,46,51)(H4,37,38,41)(H4,39,40,43)/t24-,26+,27+,28-,29+/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [125I]-SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells


J Med Chem 48: 3280-9 (2005)


Article DOI: 10.1021/jm050009h
BindingDB Entry DOI: 10.7270/Q24X5790
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50202345
PNG
(CHEMBL373636 | cyclo(-D-Tyr-D-Arg-L-Arg-L-Nal-D-Al...)
Show SMILES C[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
Show InChI InChI=1/C37H49N11O6/c1-21-31(50)47-30(20-23-10-13-24-6-2-3-7-25(24)18-23)35(54)46-27(8-4-16-42-36(38)39)32(51)45-28(9-5-17-43-37(40)41)33(52)48-29(34(53)44-21)19-22-11-14-26(49)15-12-22/h2-3,6-7,10-15,18,21,27-30,49H,4-5,8-9,16-17,19-20H2,1H3,(H,44,53)(H,45,51)(H,46,54)(H,47,50)(H,48,52)(H4,38,39,42)(H4,40,41,43)/t21-,27+,28-,29-,30+/s2
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n/an/a 11n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [125I]SDF1 binding to CXCR4 transfected in CHO cells


J Med Chem 50: 192-8 (2007)


Article DOI: 10.1021/jm0607350
BindingDB Entry DOI: 10.7270/Q25M65D3
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50202359
PNG
(CHEMBL375990 | cyclo(-D-Tyr-L-Arg-L-Arg-L-Nal-D-Al...)
Show SMILES C[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
Show InChI InChI=1/C37H49N11O6/c1-21-31(50)47-30(20-23-10-13-24-6-2-3-7-25(24)18-23)35(54)46-27(8-4-16-42-36(38)39)32(51)45-28(9-5-17-43-37(40)41)33(52)48-29(34(53)44-21)19-22-11-14-26(49)15-12-22/h2-3,6-7,10-15,18,21,27-30,49H,4-5,8-9,16-17,19-20H2,1H3,(H,44,53)(H,45,51)(H,46,54)(H,47,50)(H,48,52)(H4,38,39,42)(H4,40,41,43)/t21-,27+,28+,29-,30+/s2
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n/an/a 11n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [125I]SDF1 binding to CXCR4 transfected in CHO cells


J Med Chem 50: 192-8 (2007)


Article DOI: 10.1021/jm0607350
BindingDB Entry DOI: 10.7270/Q25M65D3
More data for this
Ligand-Target Pair
Urotensin II receptor


(Homo sapiens (Human))
BDBM50249878
PNG
((R)-2-bromo-4,5-dimethoxy-N-(3-(1-methylpyrrolidin...)
Show SMILES COc1cc(Br)c(cc1OC)S(=O)(=O)Nc1ccc(c(O[C@@H]2CCN(C)C2)c1)C(F)(F)F
Show InChI InChI=1/C20H22BrF3N2O5S/c1-26-7-6-13(11-26)31-16-8-12(4-5-14(16)20(22,23)24)25-32(27,28)19-10-18(30-3)17(29-2)9-15(19)21/h4-5,8-10,13,25H,6-7,11H2,1-3H3/t13-/s2
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PubMed
n/an/a 14n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human urotensin2 receptor expressed in CHO cells assessed as inhibition of urotensin2-stimulated Ca2+ mobilization...


Bioorg Med Chem Lett 23: 2177-80 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.105
BindingDB Entry DOI: 10.7270/Q2XS5WSW
More data for this
Ligand-Target Pair
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